Electronic and magnetic properties of sub-unit cell ?-Fe2O3 films on the ?-Al2O 3 (0001) substrate

doi:10.1016/j.commatsci.2022.111442

	Electronic and magnetic properties of sub-unit cell ?-Fe2O3 films on the ?-Al2O 3 (0001) substrate
	Niu, Jiajia 1,2; Jiang, Yixiao 2; He, Yibo 1; Tao, Ang 2; Chen, Chunlin 2,3; Ma, Xiu-Liang2,4 ; Ye, Hengqiang 3
	2022-07
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	210
摘要	Electronic and magnetic properties of sub-unit cell Fe2O3 (0001) films with variant thicknesses (N = 1 ~ 6, the number of Fe-O octahedral slabs) on the Al2O3 (0001) substrate are investigated by first-principles calculations. Five different magnetic configurations are comparatively studied:(i) Type I (++\|- - ) with spins parallel within each Fe-O octahedral slab and antiparallel between two neighboring Fe-O octahedral slabs; (ii) Type II (+- \|+- ) with spins antiparallel within each Fe-O octahedral slab and between two neighboring Fe-O octahedral slabs; (iii) Type III (++\|++) with spins parallel for all Fe; (iv) Type IV (++\|+- ) with spins parallel and antiparallel within each Fe bilayer but parallel between two neighboring Fe-O octahedral slabs; and (v) Type V (- +\|+- ) with spins antiparallel within each Fe-O octahedral slab but parallel between two neighboring Fe-O octahedral slabs. It is found that ferromagnetic configuration (++) is stabilized for monolayer (N = 1) Fe2O3 with the lowest formation energy. The magnetic property of sub-unit cell Fe2O3 (0001) films depends on the film thickness. The Fe2O3 thin films comprising of odd number (N = 1, 3, 5) of Fe-O octahedral slabs are ferromagnetic, while those of even number (N = 2, 4, 6) of Fe-O octahedral slabs are antiferromagnetic. The band gap of sub-unit cell Fe2O3 films is obviously lower than that of the bulk. These findings can not only reveal the magnetic coupling nature in subunit cell antiferromagnetic crystals, but also promote the applications of Fe2O3 ultrathin films in magnetic and electronic devices.
关键词	Electron states at interfaces Magnetic properties of interface First-principles calculations Metallic oxide
DOI	10.1016/j.commatsci.2022.111442
收录类别	SCIE
语种	英语
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000797234200001
出版者	ELSEVIER
来源库	WOS
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/162450
专题	材料科学与工程学院_特聘教授组
通讯作者	Chen, Chunlin
作者单位	1.Taiyuan Univ Sci & Technol, Coll Mat Sci & Engn, Taiyuan 030024, Peoples R China; 2.Inst Met Sci & Technol, Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China; 3.Jihua Lab, Foshan 528251, Peoples R China; 4.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China
第一作者单位	材料科学与工程学院
第一作者的第一单位	材料科学与工程学院
推荐引用方式 GB/T 7714	Niu, Jiajia,Jiang, Yixiao,He, Yibo,et al. Electronic and magnetic properties of sub-unit cell ?-Fe2O3 films on the ?-Al2O 3 (0001) substrate[J]. COMPUTATIONAL MATERIALS SCIENCE,2022,210.
APA	Niu, Jiajia.,Jiang, Yixiao.,He, Yibo.,Tao, Ang.,Chen, Chunlin.,...&Ye, Hengqiang.(2022).Electronic and magnetic properties of sub-unit cell ?-Fe2O3 films on the ?-Al2O 3 (0001) substrate.COMPUTATIONAL MATERIALS SCIENCE,210.
MLA	Niu, Jiajia,et al."Electronic and magnetic properties of sub-unit cell ?-Fe2O3 films on the ?-Al2O 3 (0001) substrate".COMPUTATIONAL MATERIALS SCIENCE 210(2022).